a1k12 / moleculetdaLinks
A framework for using topological data analysis to extract structure/symmetry from scientific systems.
☆25Updated 3 years ago
Alternatives and similar repositories for moleculetda
Users that are interested in moleculetda are comparing it to the libraries listed below
Sorting:
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated 7 months ago
- open data sets for machine learning pertaining to porous materials☆27Updated 2 years ago
- ☆35Updated 4 months ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆27Updated 2 years ago
- The architector python package - for 3D metal complex design. C22085☆77Updated last month
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆32Updated last year
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated 2 years ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Updated 3 years ago
- Automated reaction discovery and dataset generation with the growing string method☆21Updated 5 years ago
- An ecosystem for digital reticular chemistry☆52Updated last year
- AIMNet-NSE model☆46Updated 2 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- Implementing PaiNN in Pytorch Geometric☆14Updated 3 years ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆19Updated 3 years ago
- tmQM dataset files☆63Updated 10 months ago
- ☆54Updated 3 months ago
- fast functionalisation of molecules☆37Updated 4 years ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆66Updated 4 months ago
- A Reinforcement Framework for Inverse Design of MOFs☆34Updated last year
- ☆35Updated 6 months ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- ☆31Updated 4 years ago
- ☆25Updated 2 years ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆39Updated last year
- ☆35Updated 3 years ago
- ☆21Updated 3 years ago
- N-Dimensional MD engine with symmetry group constraints written in C☆49Updated last year
- The Block Copolymer Phase Behavior Database (BCDB)☆20Updated last year
- Generate and predict molecular electron densities with Euclidean Neural Networks☆49Updated 2 years ago
- AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations☆57Updated 2 weeks ago